CID 13145644

86912-84-7

Structural Information

Molecular Formula
C10H9ClO2
SMILES
C#CC(COC1=CC(=CC=C1)Cl)O
InChI
InChI=1S/C10H9ClO2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3-6,9,12H,7H2
InChIKey
CEZMXOXWZYDVOU-UHFFFAOYSA-N
Compound name
1-(3-chlorophenoxy)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

196.02911 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 139.6
[M+Na]+ 219.018328 150.5
[M-H]- 195.021834 140.7
[M+NH4]+ 214.062933 157.2
[M+K]+ 234.992268 145.0
[M+H-H2O]+ 179.026370 129.3
[M+HCOO]- 241.027311 152.3
[M+CH3COO]- 255.042961 188.2
[M+Na-2H]- 217.003776 143.7
[M]+ 196.02856142 136.4
[M]- 196.02965858 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe